2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

C26H30Cl2N6O3S — CID 58074893

IUPAC2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnc(N5CCCCC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C26H30Cl2N6O3S/c1-14-13-34(9-6-16(14)10-18(35)23-21(28)20(27)15(2)31-23)26-32-22(24(38-26)25(36)37)17-11-30-19(12-29-17)33-7-4-3-5-8-33/h11-12,14,16,31H,3-10,13H2,1-2H3,(H,36,37)/t14-,16-/m0/s1
InChIKeyVPYBGGWMVMLMRA-HOCLYGCPSA-N
MW577.54 g/mol
LogP5.97
Rot. Bonds7

About 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58074893) has the molecular formula C26H30Cl2N6O3S and a molecular weight of 577.54 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID58074893
Molecular FormulaC26H30Cl2N6O3S
Molecular Weight577.54 g/mol
Exact Mass576.15
IUPAC Name2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnc(N5CCCCC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl
InChIInChI=1S/C26H30Cl2N6O3S/c1-14-13-34(9-6-16(14)10-18(35)23-21(28)20(27)15(2)31-23)26-32-22(24(38-26)25(36)37)17-11-30-19(12-29-17)33-7-4-3-5-8-33/h11-12,14,16,31H,3-10,13H2,1-2H3,(H,36,37)/t14-,16-/m0/s1
InChIKeyVPYBGGWMVMLMRA-HOCLYGCPSA-N
XLogP5.97
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid (CID 58074893) is 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)C[C@@H]2CCN(c3nc(-c4cnc(N5CCCCC5)cn4)c(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VPYBGGWMVMLMRA-HOCLYGCPSA-N. The full InChI is InChI=1S/C26H30Cl2N6O3S/c1-14-13-34(9-6-16(14)10-18(35)23-21(28)20(27)15(2)31-23)26-32-22(24(38-26)25(36)37)17-11-30-19(12-29-17)33-7-4-3-5-8-33/h11-12,14,16,31H,3-10,13H2,1-2H3,(H,36,37)/t14-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 577.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58074893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).